N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 547164
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H22N4OS/c1-3-4-16-21-15(10-23-16)17(22)20-9-14-11(2)19-8-12-7-18-6-5-13(12)14/h8,10,18H,3-7,9H2,1-2H3,(H,20,22)
• InChIKey: MAYJBDBRJCYQDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.655663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4320616
• LogD (pH = 7.4): 0.100183696
• Log P: 1.5967827
• 摩尔折射率: 92.1429 cm^3
• 极化性: 34.941757 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -1.21
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5